N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 853456
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C(=O)(C1OCCOC1)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1COCCO1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H25NO3/c20-17(16-13-21-11-12-22-16)19-14-18(9-5-2-6-10-18)15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,20)
• InChIKey: YQQSLMZFYLYHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.27261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6388102
• LogD (pH = 7.4): 2.6388102
• Log P: 2.6388102
• 摩尔折射率: 84.8739 cm^3
• 极化性: 33.559868 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.82
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4